1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

C27H29F2N9O3 — CID 135226276

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3cnc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C27H29F2N9O3/c1-16-22(18-13-32-26(30-2)33-14-18)36-38(19-7-5-4-6-8-19)25(16)35-27(39)34-21-15-37(9-10-40-3)41-23(21)17-11-20(28)24(29)31-12-17/h4-8,11-14,21,23H,9-10,15H2,1-3H3,(H,30,32,33)(H2,34,35,39)/t21-,23+/m1/s1
InChIKeyQEEWOISWCQKWHO-GGAORHGYSA-N
MW565.59 g/mol
LogP3.48
Rot. Bonds9

About 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226276) has the molecular formula C27H29F2N9O3 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID135226276
Molecular FormulaC27H29F2N9O3
Molecular Weight565.59 g/mol
Exact Mass565.24
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3cnc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C27H29F2N9O3/c1-16-22(18-13-32-26(30-2)33-14-18)36-38(19-7-5-4-6-8-19)25(16)35-27(39)34-21-15-37(9-10-40-3)41-23(21)17-11-20(28)24(29)31-12-17/h4-8,11-14,21,23H,9-10,15H2,1-3H3,(H,30,32,33)(H2,34,35,39)/t21-,23+/m1/s1
InChIKeyQEEWOISWCQKWHO-GGAORHGYSA-N
XLogP3.48
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226276) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is CNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3cnc(F)c(F)c3)c2C)cn1.
What is the InChIKey of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is QEEWOISWCQKWHO-GGAORHGYSA-N. The full InChI is InChI=1S/C27H29F2N9O3/c1-16-22(18-13-32-26(30-2)33-14-18)36-38(19-7-5-4-6-8-19)25(16)35-27(39)34-21-15-37(9-10-40-3)41-23(21)17-11-20(28)24(29)31-12-17/h4-8,11-14,21,23H,9-10,15H2,1-3H3,(H,30,32,33)(H2,34,35,39)/t21-,23+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 565.59 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).